MMsINC Database Search


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MMsINC code: MMs02467825

Type: Ionized
Formula: C₁₆H₃₁N₂O₃+

SMILES:

O(C(=O)C1N(CCC1)C(=O)C[NH2+]CCCCC)C(C)(C)C

InChI:

InChI=1/C16H30N2O3/c1-5-6-7-10-17-12-14(19)18-11-8-9-13(18)15(20)21-16(2,3)4/h13,17H,5-12H2,1-4H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.679 kcal/mol

Physical Properties
Molecular Weight: 299.435 g/mol	logS: -2.90127	SlogP: 1.0727	Reactive groups: 0

Topological Properties
Globularity: 0.0382151	Sterimol/B1: 3.48127	Sterimol/B2: 3.64476	Sterimol/B3: 4.27481
Sterimol/B4: 6.95858	Sterimol/L: 18.501

Surface and Volume Properties
Accessible surface: 629.307	Positive charged surface: 498.806	Negative charged surface: 130.501	Volume: 324.875
Hydrophobic surface: 490.445	Hydrophilic surface: 138.862

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02467824
NCID-ZINC05496435